1-(5-sulfanylidenepentyl)-3-(thiadiazol-5-yl)urea

C8H12N4OS2 — CID 118947689

IUPAC1-(5-sulfanylidenepentyl)-3-(thiadiazol-5-yl)urea
SMILESO=C(NCCCCC=S)Nc1cnns1
InChIInChI=1S/C8H12N4OS2/c13-8(9-4-2-1-3-5-14)11-7-6-10-12-15-7/h5-6H,1-4H2,(H2,9,11,13)
InChIKeyNWXZSQHCYKJKJR-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.83
Rot. Bonds6

About 1-(5-sulfanylidenepentyl)-3-(thiadiazol-5-yl)urea

1-(5-sulfanylidenepentyl)-3-(thiadiazol-5-yl)urea (PubChem CID 118947689) has the molecular formula C8H12N4OS2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-(5-sulfanylidenepentyl)-3-(thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(5-sulfanylidenepentyl)-3-(thiadiazol-5-yl)urea
PubChem CID118947689
Molecular FormulaC8H12N4OS2
Molecular Weight244.34 g/mol
Exact Mass244.05
IUPAC Name1-(5-sulfanylidenepentyl)-3-(thiadiazol-5-yl)urea
SMILESO=C(NCCCCC=S)Nc1cnns1
InChIInChI=1S/C8H12N4OS2/c13-8(9-4-2-1-3-5-14)11-7-6-10-12-15-7/h5-6H,1-4H2,(H2,9,11,13)
InChIKeyNWXZSQHCYKJKJR-UHFFFAOYSA-N
XLogP1.83
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-sulfanylidenepentyl)-3-(thiadiazol-5-yl)urea?
The IUPAC name of 1-(5-sulfanylidenepentyl)-3-(thiadiazol-5-yl)urea (CID 118947689) is 1-(5-sulfanylidenepentyl)-3-(thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(5-sulfanylidenepentyl)-3-(thiadiazol-5-yl)urea?
The canonical SMILES for 1-(5-sulfanylidenepentyl)-3-(thiadiazol-5-yl)urea is O=C(NCCCCC=S)Nc1cnns1.
What is the InChIKey of 1-(5-sulfanylidenepentyl)-3-(thiadiazol-5-yl)urea?
The InChIKey is NWXZSQHCYKJKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4OS2/c13-8(9-4-2-1-3-5-14)11-7-6-10-12-15-7/h5-6H,1-4H2,(H2,9,11,13).
What are the key properties of 1-(5-sulfanylidenepentyl)-3-(thiadiazol-5-yl)urea?
1-(5-sulfanylidenepentyl)-3-(thiadiazol-5-yl)urea has a molecular weight of 244.34 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-sulfanylidenepentyl)-3-(thiadiazol-5-yl)urea is sourced from PubChem (CID 118947689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).